tert-butyl 4-(3-thiophen-3-ylanilino)butanoate

C18H23NO2S — CID 57155065

IUPACtert-butyl 4-(3-thiophen-3-ylanilino)butanoate
SMILESCC(C)(C)OC(=O)CCCNc1cccc(-c2ccsc2)c1
InChIInChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)8-5-10-19-16-7-4-6-14(12-16)15-9-11-22-13-15/h4,6-7,9,11-13,19H,5,8,10H2,1-3H3
InChIKeyDCUGPBZXJQHWPO-UHFFFAOYSA-N
MW317.45 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl 4-(3-thiophen-3-ylanilino)butanoate

tert-butyl 4-(3-thiophen-3-ylanilino)butanoate (PubChem CID 57155065) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is tert-butyl 4-(3-thiophen-3-ylanilino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-thiophen-3-ylanilino)butanoate
PubChem CID57155065
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nametert-butyl 4-(3-thiophen-3-ylanilino)butanoate
SMILESCC(C)(C)OC(=O)CCCNc1cccc(-c2ccsc2)c1
InChIInChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)8-5-10-19-16-7-4-6-14(12-16)15-9-11-22-13-15/h4,6-7,9,11-13,19H,5,8,10H2,1-3H3
InChIKeyDCUGPBZXJQHWPO-UHFFFAOYSA-N
XLogP4.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
CID 7176355
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
CID 146289128
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
methyl 4-(3-methylsulfanylanilino)butanoate
CID 43377793
2-(3-thiophen-3-ylanilino)butanamide
CID 56788857
tert-butyl 2-(3-hydroxyanilino)acetate
CID 68777039
methyl (E)-3-oxo-8-(3-thiophen-3-ylphenyl)oct-7-enoate
CID 67787886
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
tert-butyl 6-[3-(2,7-dioxoazepan-3-yl)anilino]hexanoate
CID 175638791
2-methylbut-3-en-2-yl 4-anilinobutanoate
CID 67953027
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-thiophen-3-ylanilino)butanoate?
The IUPAC name of tert-butyl 4-(3-thiophen-3-ylanilino)butanoate (CID 57155065) is tert-butyl 4-(3-thiophen-3-ylanilino)butanoate.
What is the SMILES notation for tert-butyl 4-(3-thiophen-3-ylanilino)butanoate?
The canonical SMILES for tert-butyl 4-(3-thiophen-3-ylanilino)butanoate is CC(C)(C)OC(=O)CCCNc1cccc(-c2ccsc2)c1.
What is the InChIKey of tert-butyl 4-(3-thiophen-3-ylanilino)butanoate?
The InChIKey is DCUGPBZXJQHWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-18(2,3)21-17(20)8-5-10-19-16-7-4-6-14(12-16)15-9-11-22-13-15/h4,6-7,9,11-13,19H,5,8,10H2,1-3H3.
What are the key properties of tert-butyl 4-(3-thiophen-3-ylanilino)butanoate?
tert-butyl 4-(3-thiophen-3-ylanilino)butanoate has a molecular weight of 317.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-thiophen-3-ylanilino)butanoate is sourced from PubChem (CID 57155065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).